User:Jp1713logfiles
Tutorial: The Cope rearrangement
Optimising 1,5-hexadiene transition structures
1,5-hexadiene antiperiplanar conformer optimisation log file can be found here
1,5-hexadiene gauche conformer optimisation log file can be found here
1,5-hexadiene gauche3 conformer optimisation: lowest energy conformer log file can be found here
1,5-hexadiene antiperiplanar conformer re-optimisation log file can be found here
Frequency: here
Optimising the chair and boat transition structures
Optimisation of the allyl fragment log file can be seen here
Optimising the chair by calculating force constants log file can be seen here
Optimising the chair by the redundant coordinate editor log file can be seen here
Optimising the boat by QST2 log file can be seen here
Analysing the activation energies of the chair and boat transition structures log file can be seen:
Boat: here
Chair: here
Diels Alder Cycloaddition Exercise
Reacting ethane with cis-butadiene
Optimisation of cis-butadiene log file can be seen here
Transition state optimisation (Frozen) log file can be seen here
Transition state optimisation (Relaxed) log file can be seen here
IRC (100 steps) log file can be seen here
Reacting cyclohexa-1,3-diene with maleic anhydride
Optimisation of maleic anhydride log file can be seen here
Optimisation of cyclohexa-1,3-diene log file can be seen here
Optimisation of the exo transition state log file can be seen here
Exo transition state IRC log file can be seen here
Optimisation of the endo transition state log file can be seen here
Endo transition state IRC log file can be seen here